4-ethyl-2,4,5-trimethyltricyclo[3.3.0.01,3]octane

C13H22 — CID 91488661

IUPAC4-ethyl-2,4,5-trimethyltricyclo[3.3.0.01,3]octane
SMILESCCC1(C)C2C(C)C23CCCC13C
InChIInChI=1S/C13H22/c1-5-11(3)10-9(2)13(10)8-6-7-12(11,13)4/h9-10H,5-8H2,1-4H3
InChIKeyNKNYIHILXQBOMA-UHFFFAOYSA-N
MW178.32 g/mol
LogP3.86
Rot. Bonds1

About 4-ethyl-2,4,5-trimethyltricyclo[3.3.0.01,3]octane

4-ethyl-2,4,5-trimethyltricyclo[3.3.0.01,3]octane (PubChem CID 91488661) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 4-ethyl-2,4,5-trimethyltricyclo[3.3.0.01,3]octane.

Molecular Properties

Compound Name4-ethyl-2,4,5-trimethyltricyclo[3.3.0.01,3]octane
PubChem CID91488661
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name4-ethyl-2,4,5-trimethyltricyclo[3.3.0.01,3]octane
SMILESCCC1(C)C2C(C)C23CCCC13C
InChIInChI=1S/C13H22/c1-5-11(3)10-9(2)13(10)8-6-7-12(11,13)4/h9-10H,5-8H2,1-4H3
InChIKeyNKNYIHILXQBOMA-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Aromadendrane
CID 520381
(1aR,4aS,7R,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7,7a,7b-decahydrocyclopropa[e]azulene
CID 76325293
(1aR,4R,4aS,7R,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7,7a,7b-decahydrocyclopropa[e]azulene
CID 162976506
(1aR,4S,4aR,7R,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7,7a,7b-decahydrocyclopropa[e]azulene
CID 162976508
Octahydrocyclobuta[c]pentalene
CID 565018
Ledane
CID 102239850
Tricyclo[6.2.0.02,6] decane
CID 20688147
(1aR,4aR,7S,7aS,7bS)-1,1,4,7-Tetramethyldecahydro-1H-cyclopropa[e]azulene
CID 171038638
(1'R,2'R,4'S,5'S)-2',4'-dimethylspiro[cyclopentane-1,3'-tricyclo[3.3.0.02,4]octane]
CID 11805533
(1R,2R,4S,5S)-2,3,3,4-tetramethyltricyclo[3.3.0.02,4]octane
CID 11829780
Octahydro-1,1,4a,7-tetramethyl-1h-cycloprop[e]azulene
CID 129724161
(1S,3R,5S,8R,9R,11R,14R)-4,8,11-trimethyl-14-propan-2-yltetracyclo[9.3.0.01,3.05,9]tetradecane
CID 164665814

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,4,5-trimethyltricyclo[3.3.0.01,3]octane?
The IUPAC name of 4-ethyl-2,4,5-trimethyltricyclo[3.3.0.01,3]octane (CID 91488661) is 4-ethyl-2,4,5-trimethyltricyclo[3.3.0.01,3]octane.
What is the SMILES notation for 4-ethyl-2,4,5-trimethyltricyclo[3.3.0.01,3]octane?
The canonical SMILES for 4-ethyl-2,4,5-trimethyltricyclo[3.3.0.01,3]octane is CCC1(C)C2C(C)C23CCCC13C.
What is the InChIKey of 4-ethyl-2,4,5-trimethyltricyclo[3.3.0.01,3]octane?
The InChIKey is NKNYIHILXQBOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-5-11(3)10-9(2)13(10)8-6-7-12(11,13)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 4-ethyl-2,4,5-trimethyltricyclo[3.3.0.01,3]octane?
4-ethyl-2,4,5-trimethyltricyclo[3.3.0.01,3]octane has a molecular weight of 178.32 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,4,5-trimethyltricyclo[3.3.0.01,3]octane is sourced from PubChem (CID 91488661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).